Computer based simulation of quantum mechanical reactive scattering is a CPU intensive process. Despite the small I/O traffic a single simulation requires several thousand CPU hours. The ABC program provides an impelementation for quantum mechanical reaction simulation in such a way that the code can be efficiently ported to parallel computing platforms. The Computational Chemistry and Application Porting Support groups of the EGEE project worked together to create a grid enabled version of the ABC code. The collaboration resulted a Grid application that is capable of using several clusters and storage servers of the EGEE Grid symultaneously, achieving significant speed-up. The application has been ported to EGEE Grid as a parameter study application with the P-GRADE Grid portal. The paper describes the application porting process, the technical analysis and performance of the local and the Grid enabled ABC application. © 2008 Springer-Verlag Berlin Heidelberg.
CITATION STYLE
Skouteris, D., Costantini, A., Laganà, A., Sipos, G., Balaskó, Á., & Kacsuk, P. (2008). Implementation of the ABC quantum mechanical reactive scattering program on the EGEE grid platform. In Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) (Vol. 5072 LNCS, pp. 1108–1120). https://doi.org/10.1007/978-3-540-69839-5_84
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